# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2430710'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2024-04-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C2 H10 Hg N6 S2, 2(N O3)'
_chemical_formula_sum            'C2 H10 Hg N8 O6 S2'
_chemical_formula_weight         506.89
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   11.2964(6)
_cell_length_b                   7.6772(3)
_cell_length_c                   14.3816(7)
_cell_angle_alpha                90
_cell_angle_beta                 100.495(2)
_cell_angle_gamma                90
_cell_volume                     1226.37(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3222
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.88
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.931
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1097 before and 0.0439 after correction.
The Ratio of minimum to maximum transmission is 0.7543.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.745
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6132
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1189
_reflns_number_total             1402
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       0.00065(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0229
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0102P)²+0.7987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0325
_refine_ls_wR_factor_ref         0.0348
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3)
2.c X=CH2 refined with riding coordinates:
 N4(H4A,H4B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.5000 0.28291(3) 0.7500 0.03587(10) Uani 1 2 d S T P . .
S1 S 0.55238(8) 0.22143(12) 0.60125(6) 0.0340(2) Uani 1 1 d . . . . .
O1 O 0.2739(2) 0.0640(3) 0.68984(18) 0.0477(7) Uani 1 1 d . . . . .
O2 O 0.3310(2) -0.1026(3) 0.58536(17) 0.0470(7) Uani 1 1 d . . . . .
N1 N 0.3237(2) -0.0723(4) 0.6690(2) 0.0316(7) Uani 1 1 d . . . . .
N2 N 0.3482(2) 0.4627(3) 0.64357(18) 0.0331(7) Uani 1 1 d . . . . .
H2A H 0.2752 0.4447 0.6568 0.040 Uiso 1 1 calc R U . . .
H2B H 0.3658 0.5752 0.6518 0.040 Uiso 1 1 calc R U . . .
N3 N 0.3502(2) 0.4142(3) 0.54945(17) 0.0310(7) Uani 1 1 d . . . . .
H3 H 0.2942 0.4530 0.5057 0.037 Uiso 1 1 calc R U . . .
N4 N 0.4272(3) 0.2791(3) 0.43437(19) 0.0389(7) Uani 1 1 d . . . . .
H4A H 0.3702 0.3234 0.3934 0.047 Uiso 1 1 calc R U . . .
H4B H 0.4801 0.2131 0.4161 0.047 Uiso 1 1 calc R U . . .
O3 O 0.3642(3) -0.1747(4) 0.73099(19) 0.0668(9) Uani 1 1 d . . . . .
C1 C 0.4335(3) 0.3121(4) 0.5249(2) 0.0255(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 S1 2.3686(8) . ?
Hg1 S1 2.3686(8) 2_656 ?
Hg1 N2 2.496(3) 2_656 ?
Hg1 N2 2.496(3) . ?
S1 C1 1.719(3) . ?
O1 N1 1.250(4) . ?
O2 N1 1.242(3) . ?
N1 O3 1.214(3) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 N3 1.408(3) . ?
N3 H3 0.8600 . ?
N3 C1 1.322(4) . ?
N4 H4A 0.8600 . ?
N4 H4B 0.8600 . ?
N4 C1 1.315(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Hg1 S1 157.01(5) . 2_656 ?
S1 Hg1 N2 114.03(7) 2_656 . ?
S1 Hg1 N2 114.03(7) . 2_656 ?
S1 Hg1 N2 79.23(7) 2_656 2_656 ?
S1 Hg1 N2 79.23(6) . . ?
N2 Hg1 N2 112.88(12) 2_656 . ?
C1 S1 Hg1 101.64(11) . . ?
O2 N1 O1 120.1(3) . . ?
O3 N1 O1 119.5(3) . . ?
O3 N1 O2 120.4(3) . . ?
Hg1 N2 H2A 110.0 . . ?
Hg1 N2 H2B 110.0 . . ?
H2A N2 H2B 108.4 . . ?
N3 N2 Hg1 108.30(18) . . ?
N3 N2 H2A 110.0 . . ?
N3 N2 H2B 110.0 . . ?
N2 N3 H3 118.3 . . ?
C1 N3 N2 123.4(3) . . ?
C1 N3 H3 118.3 . . ?
H4A N4 H4B 120.0 . . ?
C1 N4 H4A 120.0 . . ?
C1 N4 H4B 120.0 . . ?
N3 C1 S1 125.5(2) . . ?
N4 C1 S1 116.7(2) . . ?
N4 C1 N3 117.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Hg1 S1 C1 N3 10.4(3) . . . . ?
Hg1 S1 C1 N4 -171.0(2) . . . . ?
Hg1 N2 N3 C1 -10.2(3) . . . . ?
N2 N3 C1 S1 0.0(4) . . . . ?
N2 N3 C1 N4 -178.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2430711'
loop_
_audit_author_name
_audit_author_address
'Ru-Ling Tang'
;YangZhou University
China
;
_audit_update_record             
;
2025-03-12 deposited with the CCDC.	2025-04-15 downloaded from the CCDC.
;
_audit_creation_date             2025-03-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H2 Hg3 N2 O9'
_chemical_formula_sum            'H2 Hg3 N2 O9'
_chemical_formula_weight         775.81
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9108(3)
_cell_length_b                   6.9443(3)
_cell_length_c                   10.1264(5)
_cell_angle_alpha                99.946(2)
_cell_angle_beta                 97.884(2)
_cell_angle_gamma                119.581(2)
_cell_volume                     402.00(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5054
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      3.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    57.181
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3578
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1292 before and 0.0576 after correction.
The Ratio of minimum to maximum transmission is 0.4799.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    6.409
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.0
_exptl_crystal_size_mid          0.0
_exptl_crystal_size_min          0.0
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6328
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.404
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1342
_reflns_number_total             1424
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.247
_refine_ls_extinction_coef       0.00184(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1424
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0181
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0115P)²+0.7337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0417
_refine_ls_wR_factor_ref         0.0424
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3.a Free rotating group:
 O6(H6A,H6B)
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.90629(4) 1.00321(4) 0.20427(3) 0.01267(10) Uani 1 1 d . . . . .
Hg2 Hg -0.09158(4) 0.50717(4) 0.21038(3) 0.01495(11) Uani 1 1 d . . . . .
Hg3 Hg 0.40544(4) 0.49963(4) 0.19174(3) 0.01562(11) Uani 1 1 d . . . . .
O1 O 0.0988(7) 0.3589(8) 0.2473(5) 0.0170(11) Uani 1 1 d . . . . .
O2 O 0.7185(8) 0.6458(8) 0.1440(5) 0.0167(11) Uani 1 1 d . . . . .
O3 O 0.2358(9) 1.0434(8) 0.0757(5) 0.0218(11) Uani 1 1 d . . . . .
O4 O 0.2328(9) 0.7292(8) 0.0740(5) 0.0248(12) Uani 1 1 d . . . . .
N1 N 0.3434(10) 0.9451(10) 0.1040(6) 0.0127(12) Uani 1 1 d . U . . .
O5 O 0.5495(8) 1.0589(9) 0.1578(5) 0.0252(12) Uani 1 1 d . . . . .
O6 O 0.6624(13) 0.4448(13) 0.3972(7) 0.0454(17) Uani 1 1 d G . . . .
H6A H 0.7694 0.4345 0.4411 0.068 Uiso 1 1 d G U . . .
H6B H 0.5448 0.3596 0.4238 0.068 Uiso 1 1 d G U . . .
O7 O 1.2223(10) 0.9601(11) 0.3605(6) 0.0383(15) Uani 1 1 d . . . . .
N2 N 1.2436(11) 0.9852(11) 0.4872(6) 0.0238(16) Uani 1 1 d . . . . .
O8 O 1.4216(12) 1.1522(12) 0.5705(7) 0.0538(19) Uani 1 1 d . . . . .
O9 O 1.0942(14) 0.8462(14) 0.5297(8) 0.073(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 Hg2 3.4631(3) 1_655 ?
Hg1 Hg2 3.4822(3) 1_665 ?
Hg1 O1 2.070(5) 1_665 ?
Hg1 O2 2.072(5) . ?
Hg2 Hg1 3.4632(3) 1_455 ?
Hg2 Hg1 3.4821(3) 1_445 ?
Hg2 Hg3 3.4289(4) 1_455 ?
Hg2 O1 2.065(4) . ?
Hg2 O2 2.081(4) 1_455 ?
Hg3 Hg2 3.4289(4) 1_655 ?
Hg3 O1 2.058(4) . ?
Hg3 O2 2.057(5) . ?
O1 Hg1 2.070(5) 1_445 ?
O2 Hg2 2.081(4) 1_655 ?
O3 N1 1.269(7) . ?
O4 N1 1.254(7) . ?
N1 O5 1.216(7) . ?
O6 H6A 0.8504 . ?
O6 H6B 0.8503 . ?
O7 N2 1.243(8) . ?
N2 O8 1.241(8) . ?
N2 O9 1.210(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Hg2 Hg1 Hg2 178.056(11) 1_655 1_665 ?
O1 Hg1 Hg2 146.77(12) 1_665 1_655 ?
O1 Hg1 Hg2 32.60(12) 1_665 1_665 ?
O1 Hg1 O2 175.00(17) 1_665 . ?
O2 Hg1 Hg2 147.31(12) . 1_665 ?
O2 Hg1 Hg2 33.60(12) . 1_655 ?
Hg1 Hg2 Hg1 178.056(11) 1_455 1_445 ?
Hg3 Hg2 Hg1 119.635(9) 1_455 1_445 ?
Hg3 Hg2 Hg1 60.348(7) 1_455 1_455 ?
O1 Hg2 Hg1 147.84(12) . 1_455 ?
O1 Hg2 Hg1 32.69(12) . 1_445 ?
O1 Hg2 Hg3 150.11(12) . 1_455 ?
O1 Hg2 O2 171.87(18) . 1_455 ?
O2 Hg2 Hg1 145.58(13) 1_455 1_445 ?
O2 Hg2 Hg1 33.43(13) 1_455 1_455 ?
O2 Hg2 Hg3 33.82(13) 1_455 1_455 ?
O1 Hg3 Hg2 144.80(12) . 1_655 ?
O2 Hg3 Hg2 34.28(12) . 1_655 ?
O2 Hg3 O1 177.83(18) . . ?
Hg2 O1 Hg1 114.7(2) . 1_445 ?
Hg3 O1 Hg1 116.5(2) . 1_445 ?
Hg3 O1 Hg2 115.7(2) . . ?
Hg1 O2 Hg2 113.0(2) . 1_655 ?
Hg3 O2 Hg1 114.1(2) . . ?
Hg3 O2 Hg2 111.9(2) . 1_655 ?
O4 N1 O3 118.5(6) . . ?
O5 N1 O3 120.3(6) . . ?
O5 N1 O4 121.1(6) . . ?
H6A O6 H6B 104.4 . . ?
O8 N2 O7 119.5(7) . . ?
O9 N2 O7 120.6(7) . . ?
O9 N2 O8 119.9(7) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
